how to print out the force related to each atom
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Just Got Here
5:33:00 PM PST - Sat, Dec 25th 2010
Quote:Dulikai
Dec 20th 7:35 am
did anyone known how to print out the force related to each atom in the Car-Parrinello Simulation
in NWChem? is there any keyword? I found NWChem would only print out the position and velocity
in an AIMD simulation.
get it.
:)
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2006/01/0060.RE:_NWCHEM_